General Information of the Compound
| Compound ID |
CP0941109
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| Compound Name |
2-[(1R,4S,7S,10S,13S,16S,19S,25S,28R,31S,34S,37S,40S,43S)-16,40-dibenzyl-25-butyl-4,13,31,37-tetrakis(3-carbamimidamidopropyl)-19,43-bis(1H-imidazol-5-ylmethyl)-10,34-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-pentadecaoxo-47,56-dithia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44-pentadecazatricyclo[26.17.12.049,54]heptapentaconta-49,51,53-trien-7-yl]acetic acid
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| Structure |
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| Formula |
C102H135N33O17S2
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| Molecular Weight |
2159.55
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| Canonical SMILES |
CCCC[C@@H]1NC(=O)[C@@H]2CSCc3ccccc3CSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
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| InChI |
InChI=1S/C102H135N33O17S2/c1-2-3-28-69-85(139)119-50-83(136)122-78(43-63-48-111-55-120-63)94(148)128-74(39-57-20-6-4-7-21-57)90(144)124-71(32-17-36-114-100(105)106)87(141)131-77(42-62-47-118-68-30-15-13-27-66(62)68)93(147)133-80(45-84(137)138)96(150)127-73(34-19-38-116-102(109)110)89(143)135-82-54-154-52-60-25-11-10-24-59(60)51-153-53-81(97(151)123-69)134-88(142)72(33-18-37-115-101(107)108)126-92(146)76(41-61-46-117-67-29-14-12-26-65(61)67)130-86(140)70(31-16-35-113-99(103)104)125-91(145)75(40-58-22-8-5-9-23-58)129-95(149)79(132-98(82)152)44-64-49-112-56-121-64/h4-15,20-27,29-30,46-49,55-56,69-82,117-118H,2-3,16-19,28,31-45,50-54H2,1H3,(H,111,120)(H,112,121)(H,119,139)(H,122,136)(H,123,151)(H,124,144)(H,125,145)(H,126,146)(H,127,150)(H,128,148)(H,129,149)(H,130,140)(H,131,141)(H,132,152)(H,133,147)(H,134,142)(H,135,143)(H,137,138)(H4,103,104,113)(H4,105,106,114)(H4,107,108,115)(H4,109,110,116)/t69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-/m0/s1
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| InChIKey |
FIPGSBWOMGALGM-WPTGWSDQSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01325, Melanocortin receptor 3
Protein ID: PT00914, Melanocortin receptor 4
Protein ID: PT01804, Melanocortin receptor 5
Protein ID: PT00911, Melanocyte-stimulating hormone receptor